deepmd.entrypoints.neighbor_stat

Attributes

log

Functions

neighbor_stat(*, system, rcut, type_map[, mixed_type, ...])

Calculate neighbor statistics.

Module Contents

deepmd.entrypoints.neighbor_stat.log

deepmd.entrypoints.neighbor_stat.neighbor_stat(*, system: str, rcut: float, type_map: list[str] | None, mixed_type: bool = False, backend: str = 'tensorflow', **kwargs)

Calculate neighbor statistics.

Parameters:

systemstr

system to stat

rcutfloat

cutoff radius

type_maplist[str]

type map

mixed_typebool, optional, default=False

treat all types as a single type

backendstr, optional, default=”tensorflow”

backend to use

**kwargs

additional arguments

Examples

>>> neighbor_stat(
...     system=".",
...     rcut=6.0,
...     type_map=[
...         "C",
...         "H",
...         "O",
...         "N",
...         "P",
...         "S",
...         "Mg",
...         "Na",
...         "HW",
...         "OW",
...         "mNa",
...         "mCl",
...         "mC",
...         "mH",
...         "mMg",
...         "mN",
...         "mO",
...         "mP",
...     ],
... )
min_nbor_dist: 0.6599510670195264
max_nbor_size: [23, 26, 19, 16, 2, 2, 1, 1, 72, 37, 5, 0, 31, 29, 1, 21, 20, 5]